1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione

C16H14N2O4 — CID 90354903

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N2O4/c19-13(2-3-14(20)12-5-6-17-10-18-12)11-1-4-15-16(9-11)22-8-7-21-15/h1,4-6,9-10H,2-3,7-8H2
InChIKeyXVZLLPPGSPJIMZ-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.09
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione (PubChem CID 90354903) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione
PubChem CID90354903
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N2O4/c19-13(2-3-14(20)12-5-6-17-10-18-12)11-1-4-15-16(9-11)22-8-7-21-15/h1,4-6,9-10H,2-3,7-8H2
InChIKeyXVZLLPPGSPJIMZ-UHFFFAOYSA-N
XLogP2.09
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione (CID 90354903) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione is O=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The InChIKey is XVZLLPPGSPJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-13(2-3-14(20)12-5-6-17-10-18-12)11-1-4-15-16(9-11)22-8-7-21-15/h1,4-6,9-10H,2-3,7-8H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione has a molecular weight of 298.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione is sourced from PubChem (CID 90354903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).